Kaj Stenberg wrote:
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
I have added wateras to my my structure using arp-warp. I now wish to
rationalize them using watertidy (ccp4i v. 5.02).
In the watertidy log a warning appears:
"Post CCP4 V4.2, WATERTIDY _CANNOT_ read the log file
* output directly from DISTANG.
* Instead the OUTPUT DISTOUT option of DISTANG must be
* used, and the resulting DISTOUT file will be formatted
* appropriately for input into WATERTIDY"
However, the watertidy command script has the line OUTPUT - distout and
the log file says DISTANG is being run. I don't really understand what the
warning wants me to do. The log-file then goes on with numerous lines
(every 100th monitored) saying that "No apparent H bond for this close
contact..."
THe warning does not want you to do anything except not use an old
script! The GUI prepares a proper one with the keywords
OUTPUT DISTOUT
You should have also got a list of wters labelled with the CHAIN ID of
your choice and linked to you protein, unless you havent got any which
is unlikely..
Eleanor
The only pdb-output I get is a pdb-file with (apparently suspicious)
water molecules. I would have expected to get also a pdb-file with the
whole structure including the accepted waters, or have I misunderstood
something?
Kaj Stenberg
begin:vcard
fn:Eleanor Dodson
n:Dodson;Eleanor
email;internet:[EMAIL PROTECTED]
tel;work:+44 (0) 1904 328259
tel;fax:+44 (0) 1904 328266
tel;home:+44 (0) 1904 424449
version:2.1
end:vcard
